ACCESSION: UF018207
RECORD_TITLE: 3-Hydroxybenzo(a)pyrene; APCI-ITFT; MS2; CE: 45; R=60000; [M]+;  direct infusion
DATE: 2012.05.29
AUTHORS: Gallampois C, Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: http://massbank.normandata.eu/MassBank/license.html
COPYRIGHT: Copyright (C) 2012
COMMENT: CONFIDENCE standard compound
COMMENT: WANA Internal ID 182
CH$NAME: 3-Hydroxybenzo(a)pyrene
CH$NAME: 3-benzo[a]pyrenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H12O
CH$EXACT_MASS: 268.0888
CH$SMILES: Oc5ccc3ccc2c1ccccc1cc4c2c3c5cc4
CH$IUPAC: InChI=1S/C20H12O/c21-18-10-7-12-5-8-16-15-4-2-1-3-13(15)11-14-6-9-17(18)19(12)20(14)16/h1-11,21H
CH$LINK: CAS 13345-21-6
CH$LINK: KEGG C14461
CH$LINK: PUBCHEM CID:25890
CH$LINK: INCHIKEY SPUUWWRWIAEPDB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 24121
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 1.3 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 269.09451
MS$FOCUSED_ION: PRECURSOR_M/Z 268.08827
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  240.0933 4197.7 8
  268.0882 473299.5 999
